Crystallography Open Database

Information card for entry 4104657

Preview

Coordinates	4104657.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H35 N O4
Calculated formula	C35 H35 N O4
SMILES	O(C)c1cc([C@]23C=C4c5cc(OC)ccc5C5=CC[C@H](CC5=O)CCN([C@@H]3Cc3c2c(OC)ccc3)C4)ccc1
Title of publication	Scalable Total Synthesis and Biological Evaluation of Haouamine A and Its Atropisomer
Authors of publication	Noah Z. Burns; Irina N. Krylova; Rami N. Hannoush; Phil S. Baran
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	9172 - 9173
a	8.0514 ± 0.0002 Å
b	11.9665 ± 0.0002 Å
c	29.3775 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	2830.44 ± 0.1 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0323
Residual factor for significantly intense reflections	0.0298
Weighted residual factors for significantly intense reflections	0.075
Weighted residual factors for all reflections included in the refinement	0.0769
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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